N-tert-butyl-2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[oxo-[4-(1-pyrrolidinylsulfonyl)phenyl]methyl]-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-tert-butyl-2-[4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-(4-pyrrolidinosulfonylbenzoyl)-1,4-diazepan-1-ium-1-yl]acetamide Formula: C22H35N4O4S+ MolecularWeight: 451.6027

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C22H34N4O4S/c1-22(2,3)23-20(27)17-24-11-6-12-25(16-15-24)21(28)18-7-9-19(10-8-18)31(29,30)26-13-4-5-14-26/h7-10H,4-6,11-17H2,1-3H3,(H,23,27)/p+1